3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

C26H19FN4S — CID 2538994

IUPAC3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C26H19FN4S/c27-22-15-7-8-16-23(22)31-25(21-14-9-17-28-18-21)29-30-26(31)32-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-18,24H
InChIKeyHJCRYUQFGDKFTK-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.35
Rot. Bonds6

About 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 2538994) has the molecular formula C26H19FN4S and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID2538994
Molecular FormulaC26H19FN4S
Molecular Weight438.53 g/mol
Exact Mass438.13
IUPAC Name3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C26H19FN4S/c27-22-15-7-8-16-23(22)31-25(21-14-9-17-28-18-21)29-30-26(31)32-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-18,24H
InChIKeyHJCRYUQFGDKFTK-UHFFFAOYSA-N
XLogP6.35
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207384
ethyl (2S)-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]pentanoate
CID 7207390
3-[5-(2-ethoxyethylsulfanyl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
CID 2452203
3-[5-[(2-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 2216369
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 7207921
N-benzyl-N-tert-butyl-2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2081775
2-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2536368
3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 2107086
(3R)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40556059
(3S)-3-[[4-(2-fluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 40556060
(2S)-2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 25491050
3-[4-(2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]pyridine
CID 35164092

Frequently Asked Questions

What is the IUPAC name of 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (CID 2538994) is 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is Fc1ccccc1-n1c(SC(c2ccccc2)c2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is HJCRYUQFGDKFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4S/c27-22-15-7-8-16-23(22)31-25(21-14-9-17-28-18-21)29-30-26(31)32-24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-18,24H.
What are the key properties of 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 438.53 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-benzhydrylsulfanyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 2538994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).